Structural effect of LaAlO3/SrTiO3 interface on electronic properties: Ab-initio calculations

The structural aspects of LaAlO
₃
/SrTiO
₃
heterostructure were investigated in detail to explain the electronic properties of interface. Cell volume change, atomic displacements were calculated for the (1×1) LaAlO
₃
(m unit cells, m=3, 5)/SrTiO
₃
(4 unit cells) system using ab-initio method. Both of LaAlO
₃
and SrTiO
₃
cells were stretched in longitudinal directions. The oxygen atoms in the cells moved to n-type interface and the movement, consequently, could be entered to contribute the conductivity of n-type interface.